Th2Si5AsPd21

High-Entropy Materials HEA

MP-ID: mp-3296328 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Th2Si5AsPd21

MP-ID

mp-3296328

Elements

Sites

Density

10.5072

g/cm³

Volume

460.56

Å³

Cell a

8.6849

Cell b

8.6849

Cell c

8.6357

α Angle

60.19

β Angle

60.19

γ Angle

59.62

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.34	6.1758	12.0	(1,1,0)
14.51	6.1063	14.5	(1,0,1)
20.45	4.3422	1.1	(0,1,-1)
20.45	4.3422	1.1	(1,0,-1)
20.45	4.3422	2.2	(2,1,1)
20.57	4.3178	2.9	(1,1,2)
20.57	4.3178	2.9	(1,-1,0)
23.94	3.7164	1.3	(2,1,0)
24.14	3.6860	1.2	(1,0,2)
24.14	3.6860	2.3	(1,-1,1)
24.14	3.6860	1.2	(1,2,2)
25.17	3.5387	1.0	(0,0,2)
25.17	3.5387	2.0	(2,0,0)
25.17	3.5387	1.0	(2,2,2)
32.49	2.7556	25.7	(2,1,-1)
32.49	2.7556	25.7	(3,2,1)
32.72	2.7370	17.6	(1,-1,2)
32.72	2.7370	17.6	(1,-1,-2)
32.72	2.7370	17.6	(3,1,2)
32.72	2.7370	17.6	(1,3,2)
32.80	2.7308	11.9	(2,1,3)
32.80	2.7308	23.8	(1,2,3)
32.80	2.7308	11.9	(1,-2,-1)
35.75	2.5117	18.0	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.72370

eV/atom

Energy/atom

-24.43737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4374

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

0.9943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.172

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8373

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9617

J/mol·K

Ω Parameter

1.3877

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2414

smaller = more stable mixing

VEC

8.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.021

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296328

Reference Citation

The crystal structure and related material properties of Th2Si5AsPd21 were obtained from the Materials Project database (MP-ID: mp-3296328, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Th2Si5AsPd21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68494182
_cell_length_b   8.68494012
_cell_length_c   8.63566039
_cell_angle_alpha   60.18758355
_cell_angle_beta   60.18757123
_cell_angle_gamma   59.62492433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Si5AsPd21
_chemical_formula_sum   'Th2 Si5 As1 Pd21'
_cell_volume   460.56055652
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Th  Th0  1  0.75006929  0.75006929  0.74993071  1.0
  Th  Th1  1  0.25006929  0.25006929  0.24993071  1.0
  Si  Si2  1  0.26121191  0.73904605  0.26095395  1.0
  Si  Si3  1  0.73904605  0.26121191  0.26095395  1.0
  Si  Si4  1  0.26167858  0.26167858  0.73832142  1.0
  Si  Si5  1  0.73904605  0.26121191  0.73878809  1.0
  Si  Si6  1  0.26121191  0.73904605  0.73878809  1.0
  As  As7  1  0.73899621  0.73899621  0.26100379  1.0
  Pd  Pd8  1  0.00133938  0.00133938  0.99866062  1.0
  Pd  Pd9  1  0.61234603  0.61234603  0.15446368  1.0
  Pd  Pd10  1  0.61444666  0.15432910  0.61561212  1.0
  Pd  Pd11  1  0.15432810  0.61444666  0.61561212  1.0
  Pd  Pd12  1  0.61234603  0.61234603  0.62084426  1.0
  Pd  Pd13  1  0.38438688  0.38438788  0.84567190  1.0
  Pd  Pd14  1  0.37915674  0.84553532  0.38765397  1.0
  Pd  Pd15  1  0.84553632  0.37915674  0.38765397  1.0
  Pd  Pd16  1  0.38438788  0.38438788  0.38555334  1.0
  Pd  Pd17  1  0.00113720  0.00113720  0.34544790  1.0
  Pd  Pd18  1  0.65187196  0.00622707  0.34812804  1.0
  Pd  Pd19  1  0.00622607  0.65187096  0.34812904  1.0
  Pd  Pd20  1  0.65455210  0.34772229  0.99886280  1.0
  Pd  Pd21  1  0.99920530  0.34562111  0.00079470  1.0
  Pd  Pd22  1  0.99920530  0.34562111  0.65437889  1.0
  Pd  Pd23  1  0.34772229  0.65455210  0.99886280  1.0
  Pd  Pd24  1  0.34562111  0.99920530  0.65437889  1.0
  Pd  Pd25  1  0.34562111  0.99920530  0.00079470  1.0
  Pd  Pd26  1  0.00113720  0.00113720  0.65227771  1.0
  Pd  Pd27  1  0.00622607  0.65187096  0.99377293  1.0
  Pd  Pd28  1  0.65187096  0.00622707  0.99377393  1.0

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